Hi,
Have you sourced amber environments correctly? and are your environments pointing to the correct python libraries?
type
"which python" to figure out the correct python path
try this once
source </path_to_amber_dir>/amber.sh
and then run
Best Regards
Elvis Martis
Mumbai, INDIA.
________________________________________
From: Mohammad Salem <mohammad.alaraby.gmail.com>
Sent: 01 July 2017 09:52:54
To: AMBER Mailing List
Subject: [AMBER] error with MMPBSA
Dear AMBER users,
I am trying to run an MMPBSA calculation. I get this error:
global/software/python-2.7.9-intel15/bin/python: error while loading shared libraries: libirng.so: cannot open shared object file: No such file or directory
This is the relevant command from my submission script:
pirun -np 16 MMPBSA.py.MPI -O -i mmpbsa.in -o mmpbsa.dat -sp prot-wat.top -cp complex.top -lp ligand.top -rp rec.top -y prod1.nc
It’s amber 12.
Please let me know if I should provide further info.
Regards,
Mohammad
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Received on Fri Jun 30 2017 - 22:00:02 PDT
